Name
Title | ||
|---|---|---|
Ab initio determination of the interaction hyperpolarizability for the H-bond complex NH$_3$-HF |
Abstract | ||
|---|---|---|
The static dipole moment (μ$_0$), polarizability (α$_0$) and first hyperpolarizability (β$_0$) of the hydrogen bond complex NH$_3$-HF with a equivalent triple π-type hydrogen bond are investigated by means of ab initio methods at the MP2 level based on the QCISD potential energy surface. The full counterpoise (CP) method is applied in the studies of the intermolecular interaction contributions to the above properties. The first hyperpolarizability obtained is 31.76 a.u. The results of the intermolecular interaction contributions to the above properties are 26% for μ$_0$, -4.2% for α$_0$ and 10.0% for β$_0$. |
Year | Venue | Keywords |
|---|---|---|
2004 | J. Comput. Meth. in Science and Engineering | qcisd potential energy surface,mp2 level,intermolecular interaction contribution,hydrogen bond,ab initio determination,ab initio method,type hydrogen bond,complex nh,interaction hyperpolarizability,full counterpoise,static dipole moment,polarizability |
Field | DocType | Volume |
Potential energy surface,Counterpoise,Polarizability,Hyperpolarizability,Computational chemistry,Chemistry,Ab initio,Intermolecular force,Hydrogen bond,Dipole | Journal | 4 |
Issue | Citations | PageRank |
3 | 0 | 0.34 |
References | Authors | |
0 | 7 | |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Di Wu | 1 | 5 | 6.02 |
| Zhi-Ru Li | 2 | 6 | 3.67 |
| Ding Yi-Hong | 3 | 0 | 0.34 |
| Zhang Man | 4 | 0 | 0.34 |
| Zheng Zhi-Ren | 5 | 0 | 0.34 |
| Wang Bing-Qiang | 6 | 0 | 0.34 |
| Hao Xi-Yun | 7 | 0 | 0.34 |